N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide

C20H15Cl5F3N3O3 — CID 19295754

About N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide

N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19295754) has the molecular formula C20H15Cl5F3N3O3 and a molecular weight of 579.62 g/mol. Its IUPAC name is N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19295754
• Molecular Formula: C20H15Cl5F3N3O3
• Molecular Weight: 579.62 g/mol
• Exact Mass: 576.95
• IUPAC Name: N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1cc(C(F)(F)F)nn1CCCNC(=O)c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1
• InChI: InChI=1S/C20H15Cl5F3N3O3/c1-9-7-12(20(26,27)28)30-31(9)6-2-5-29-19(32)11-4-3-10(34-11)8-33-18-16(24)14(22)13(21)15(23)17(18)25/h3-4,7H,2,5-6,8H2,1H3,(H,29,32)
• InChIKey: IOJRVLCBBFBOIH-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.62
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide (CID 19295754) is N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide is Cc1cc(C(F)(F)F)nn1CCCNC(=O)c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1.

What is the InChIKey of N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide?

The InChIKey is IOJRVLCBBFBOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl5F3N3O3/c1-9-7-12(20(26,27)28)30-31(9)6-2-5-29-19(32)11-4-3-10(34-11)8-33-18-16(24)14(22)13(21)15(23)17(18)25/h3-4,7H,2,5-6,8H2,1H3,(H,29,32).

What are the key properties of N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide?

N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 579.62 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19295754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).